CID 452589

Boc-pf(n-me)hl(ch(oh)ch2)viamp

Structural Information

Molecular Formula
C50H76N10O8
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](C(C)C)NCC([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)N(C)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)O
InChI
InChI=1S/C50H76N10O8/c1-11-33(6)43(46(64)54-28-35-20-15-16-22-52-35)58-47(65)42(32(4)5)53-29-41(61)37(24-31(2)3)56-45(63)40(26-36-27-51-30-55-36)59(10)48(66)38(25-34-18-13-12-14-19-34)57-44(62)39-21-17-23-60(39)49(67)68-50(7,8)9/h12-16,18-20,22,27,30-33,37-43,53,61H,11,17,21,23-26,28-29H2,1-10H3,(H,51,55)(H,54,64)(H,56,63)(H,57,62)(H,58,65)/t33-,37-,38-,39-,40-,41?,42-,43-/m0/s1
InChIKey
JJWULLLETCRADT-BMKKAWJISA-N
Compound name
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.5848 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.59208 294.4
[M+Na]+ 967.57402 295.4
[M-H]- 943.57752 298.4
[M+NH4]+ 962.61862 297.2
[M+K]+ 983.54796 288.7
[M+H-H2O]+ 927.58206 267.5
[M+HCOO]- 989.58300 296.9
[M+CH3COO]- 1003.5987 298.9
[M+Na-2H]- 965.55947 318.7
[M]+ 944.58425 339.8
[M]- 944.58535 339.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.